trans-(3R,5R)-3,4,5-trihydroxy-1-methoxycyclohexane-1-carboxylic acid

C8H14O6 — CID 130981169

IUPACtrans-(3R,5R)-3,4,5-trihydroxy-1-methoxycyclohexane-1-carboxylic acid
SMILESCOC1(C(=O)O)C[C@@H](O)C(O)[C@H](O)C1
InChIInChI=1S/C8H14O6/c1-14-8(7(12)13)2-4(9)6(11)5(10)3-8/h4-6,9-11H,2-3H2,1H3,(H,12,13)/t4-,5-,6?,8?/m1/s1
InChIKeyVPNOKNJPJAAPBR-YGBRGQGGSA-N
MW206.19 g/mol
LogP-1.67
Rot. Bonds2

About trans-(3R,5R)-3,4,5-trihydroxy-1-methoxycyclohexane-1-carboxylic acid

trans-(3R,5R)-3,4,5-trihydroxy-1-methoxycyclohexane-1-carboxylic acid (PubChem CID 130981169) has the molecular formula C8H14O6 and a molecular weight of 206.19 g/mol. Its IUPAC name is trans-(3R,5R)-3,4,5-trihydroxy-1-methoxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(3R,5R)-3,4,5-trihydroxy-1-methoxycyclohexane-1-carboxylic acid
PubChem CID130981169
Molecular FormulaC8H14O6
Molecular Weight206.19 g/mol
Exact Mass206.08
IUPAC Nametrans-(3R,5R)-3,4,5-trihydroxy-1-methoxycyclohexane-1-carboxylic acid
SMILESCOC1(C(=O)O)C[C@@H](O)C(O)[C@H](O)C1
InChIInChI=1S/C8H14O6/c1-14-8(7(12)13)2-4(9)6(11)5(10)3-8/h4-6,9-11H,2-3H2,1H3,(H,12,13)/t4-,5-,6?,8?/m1/s1
InChIKeyVPNOKNJPJAAPBR-YGBRGQGGSA-N
XLogP-1.67
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.19
LogP ≤ 5-1.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-(3R,5R)-3,4,5-trihydroxy-1-methoxycyclohexane-1-carboxylic acid?
The IUPAC name of trans-(3R,5R)-3,4,5-trihydroxy-1-methoxycyclohexane-1-carboxylic acid (CID 130981169) is trans-(3R,5R)-3,4,5-trihydroxy-1-methoxycyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(3R,5R)-3,4,5-trihydroxy-1-methoxycyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(3R,5R)-3,4,5-trihydroxy-1-methoxycyclohexane-1-carboxylic acid is COC1(C(=O)O)C[C@@H](O)C(O)[C@H](O)C1.
What is the InChIKey of trans-(3R,5R)-3,4,5-trihydroxy-1-methoxycyclohexane-1-carboxylic acid?
The InChIKey is VPNOKNJPJAAPBR-YGBRGQGGSA-N. The full InChI is InChI=1S/C8H14O6/c1-14-8(7(12)13)2-4(9)6(11)5(10)3-8/h4-6,9-11H,2-3H2,1H3,(H,12,13)/t4-,5-,6?,8?/m1/s1.
What are the key properties of trans-(3R,5R)-3,4,5-trihydroxy-1-methoxycyclohexane-1-carboxylic acid?
trans-(3R,5R)-3,4,5-trihydroxy-1-methoxycyclohexane-1-carboxylic acid has a molecular weight of 206.19 g/mol, XLogP of -1.67, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(3R,5R)-3,4,5-trihydroxy-1-methoxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 130981169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).